Theoretical Molecular Science Laboratory
Department of Chemistry
Indian Institute of Technology Bombay

After Joining IITB:

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2023:

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• Fixing the Catastrophic Break-down of Single Reference Coupled Cluster Theory for Strongly Correlated Systems: Two Paradigms towards the Implicit Inclusion of High Rank Correlation with Low-Spin Channels

      Chakraborty, Anish; Maitra, Rahul; J. Chem. Phys. 2023, 159, 024106

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• ​​Development of a Compact Ansatz via Operator Commutativity Screening: Digital Quantum Simulation of Molecular Systems

      Mondal, Dibyendu; Halder, Dipanjali; Halder, Sonaldeep; Maitra, Rahul; J. Chem. Phys. 2023, 159, 014105

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• ​Machine Learning Aided Dimensionality Reduction towards a Resource Efficient Projective Quantum Eigensolver: Formal Development and Pilot Applications

      Halder, Sonaldeep; Patra, Chayan; Mondal, Dibyendu; Maitra, Rahul; J. Chem. Phys. 2023, 158, 244101

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• Corrections beyond coupled cluster singles and doubles through selected generalized rank-two operators: digital quantum simulation of strongly correlated systems

      Halder, Dipanjali; Halder, Sonaldeep; Mondal, Dibyendu; Patra, Chayan ; Chakraborty, Anish;  Maitra, Rahul; J. Chem. Sci. (2023) 135:41

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2022:

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• A Synergistic Approach towards Optimization of Coupled Cluster Amplitudes by Exploiting Dynamical Hierarchy

      Patra, Chayan ; Agarawal, Valay; Halder, Dipanjali; Chakraborty, Anish; Mondal, Dibyendu; Halder, Sonaldeep; Maitra, Rahul

      ChemPhysChem 2022, e202200633

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• Dual Exponential Coupled Cluster Theory: Unitary Adaptation, Implementation in the Variational Quantum Eigensolver Framework and Pilot Applications

      Halder, Dipanjali; Prasannaa V., Srinivasa; Maitra, Rahul. J. Chem. Phys. 2022, 157, 174117

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• Iterative Quantum phase estimation with variationally prepared reference state​

      Halder, Dipanjali; Prasannaa V., Srinivasa; Agarawal, Valay; Maitra, Rahul; Int. J. Quantum Chem. 2022, e27021

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• ​A Double Exponential Coupled Cluster Theory in the Fragment Molecular Orbital Framework

      Chakraborty, Anish; Tribedi, Soumi; Maitra, Rahul; J. Chem. Phys. 2022, 156, 244117

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• Fabrication of a hollow sphere N,S co-doped bifunctional carbon catalyst for sustainable fixation of CO2 to cyclic carbonates

      Ghosh, Anindya; Reddy, G. Naaresh; Mohammed Siddhique P. K., Chatterjee, Sauvik; Bhattacharjee, Sudip; Maitra, Rahul;

      Lyubimov, Sergey E; Arzumanyan, Ashot V; Naumkin, Alexander;  Bhaumik, Asim;  and Chowdhury, Biswajit; Green Chem., 2022,

      24, 1673

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• A hybrid coupled cluster-machine learning algorithm: Development of various regression models and benchmark applications

      Agarawal, Valay; Roy, Samrendra; Shrawankar K., Kapil; Ghogale, Mayank; Bharathi, S; Yadav, Anchal; Maitra, Rahul;

      J. Chem. Phys. 2022, 156, 014109; arXiv preprint arXiv:2109.05969

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2021:

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• Digital quantum simulation of strong correlation effects with iterative quantum phase estimation over the variational quantum eigensolver algorithm: H4 on a circle as a case study.

       Halder, Dipanjali; Prasannaa V., Srinivasa; Agarawal, Valay; Maitra, Rahul,

       arXiv preprint arXiv:2110.02864

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• An Approximate Coupled Cluster Theory via Nonlinear Dynamics and Synergetics: the Adiabatic Decoupling Conditions 

       Agarawal, Valay;  Patra, Chayan; Maitra, Rahul; J. Chem. Phys. 2021, 155, 124115

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• Accelerating coupled cluster calculations with nonlinear dynamics and supervised machine learning

       Agarawal, Valay; Roy, Samrendra; Chakraborty, Anish; Maitra, Rahul; J. Chem. Phys. 2021, 154, 044110

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2020:

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• Formulation of a Dressed Coupled Cluster Method with Implicit Triple Excitations and Benchmark Application to Hydrogen-Bonded Systems

      Tribedi, Soumi; Chakraborty, Anish; Maitra, Rahul; J. Chem. Theory Comput. 2020, 16, 10, 6317

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• Stability Analysis of a double similarity transformed coupled cluster theory

       Agarawal, Valay; Chakraborty, Anish; Maitra, Rahul; J. Chem. Phys. 2020, 153, 084113

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2018:

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• On the geometric dependence of the molecular dipole polarizability in water: A benchmark study of higher-order electron correlation, basis set incompleteness error, core electron effects, and zero-point vibrational contributions

       Lao, Ka Un ; Jia, Junteng: Maitra, Rahul; DiStasio, Robert A. Jr; J. Chem. Phys. 2018, 149, 204303

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• Dynamically adjustable spin component scaled second order Møller-Plesset perturbation theory for strongly correlated molecular systems

      Maitra, Rahul; J. Chem. Phys. 2018, 149, 204107

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Before Joining IITB:

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A coupled cluster theory with iterative inclusion of triple excitations and associated equation of motion formulation for excitation energy and ionization potential.

Maitra, Rahul; Akinaga, Yoshinobu; Nakajima, Takahito; J. Chem. Phys., 2017, 147, 074103/1-074103/9

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Correlation effects beyond coupled cluster singles and doubles approximation through Fock matrix dressing.

Maitra, Rahul; Nakajima, Takahito; J. Chem. Phys., 2017, 147, 204108/1-204108/8

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Aspects of size extensivity in unitary group adapted multi-reference coupled cluster theories: the role of cumulant decomposition of spin-free reduced density matrices.

Maitra, Rahul; Sinha, Debalina; Sen, Sangita; Mukherjee, Debashis; Theor. Chem. Acc., 2014, 133, 43123

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Generalized antisymmetric ordered products, generalized normal ordered products, ordered and ordinary cumulants and their use in many electron correlation problem.

Sinha, Debalina; Maitra, Rahul; Mukherjee, Debashis; Comput. Theor. Chem., 2013, 1003, 62-70

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Development and applications of a unitary group adapted state specific multi-reference coupled cluster theory with internally contracted treatment of inactive double excitations.

Sinha, Debalina; Maitra, Rahul; Mukherjee, Debashis; J. Chem. Phys., 2012, 137, 094104/1-094104/18

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Recent advances in spin-free state-specific and state-universal multi-reference coupled cluster formalisms: A unitary group adapted approach.

Maitra, Rahul; Sinha, Debalina; Sen, Sangita; Shee, Avijit; Mukherjee, Debashis; AIP Conf. Proc., 2012, 1456, 81-96

 

Unitary group adapted state-specific multi-reference coupled cluster theory: Formulation and pilot numerical applications.

Maitra, Rahul; Sinha, Debalina; Mukherjee, Debashis; J. Chem. Phys., 2012, 137, 024105/1-024105/24

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Use of a convenient size-extensive normalization in multi-reference coupled cluster (MRCC) theory with incomplete model space: A novel valence universal MRCC formulation.

Maitra, Rahul; Datta, Dipayan; Mukherjee, Debashis; Chem. Phys., 2009, 356, 54

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Development and pilot molecular applications of the uncoupled state-specific MRCC (UC-SS-MRCC) theory.

Das, Sanghamitra; Datta, Dipayan; Maitra, Rahul; Mukherjee, Debashis; Chem. Phys., 2008, 349, 115